TILIROSIDE

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Synonyms
Molecule Category Free-form
UNII 15M04TXR9M
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key DVGGLGXQSFURLP-VWMSDXGPSA-N
Smiles O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)cc5)[C@H](O)[C@H]1O
InChI
InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H26O13
Molecular Weight 594.52
AlogP 2.21
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 212.66
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 43.0

Cross References

Resources Reference
ChEMBL CHEMBL266564
FDA SRS 15M04TXR9M
PubChem 5320686
SureChEMBL SCHEMBL23597
ZINC ZINC17654711
CONTENTS